All results were obtained with the def2-TZVPP and def2-QZVP basis sets and extrapolated to the CBS limit.
For each data point of the subset, the actual result in Eh and the
deviation from the reference value (Res. - Ref.; in kcal/mol) are given.
At the end of the table, mean (MD), mean absolute (MAD) and root mean square (RMSD) deviations are shown.
The results were published in: Goerigk, L.; Grimme, S. Phys. Chem. Chem. Phys. 2011, DOI: 10.1039/C0CP02984J.
| S2-MP2 | ||
|---|---|---|
| # | Result | Res. - Ref. |
| 1 | 38.87 | 0.4700 |
| 2 | 28.92 | 3.9220 |
| 3 | 22.17 | 2.9715 |
| 4 | 91.56 | 8.3573 |
| 5 | 79.61 | 25.0144 |
| 6 | 54.02 | 6.9155 |
| MD | 7.94 | |
| MAD | 7.94 | |
| RMSD | 11.31 | |